ethane;5-methoxy-2,3-diphenylhex-5-enenitrile

C23H31NO — CID 159295658

IUPACethane;5-methoxy-2,3-diphenylhex-5-enenitrile
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)OC.CC.CC
InChIInChI=1S/C19H19NO.2C2H6/c1-15(21-2)13-18(16-9-5-3-6-10-16)19(14-20)17-11-7-4-8-12-17;2*1-2/h3-12,18-19H,1,13H2,2H3;2*1-2H3
InChIKeyLARLIRDMQJAWDK-UHFFFAOYSA-N
MW337.51 g/mol
LogP6.68
Rot. Bonds6

About ethane;5-methoxy-2,3-diphenylhex-5-enenitrile

ethane;5-methoxy-2,3-diphenylhex-5-enenitrile (PubChem CID 159295658) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is ethane;5-methoxy-2,3-diphenylhex-5-enenitrile.

Molecular Properties

Compound Nameethane;5-methoxy-2,3-diphenylhex-5-enenitrile
PubChem CID159295658
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Nameethane;5-methoxy-2,3-diphenylhex-5-enenitrile
SMILESC=C(CC(c1ccccc1)C(C#N)c1ccccc1)OC.CC.CC
InChIInChI=1S/C19H19NO.2C2H6/c1-15(21-2)13-18(16-9-5-3-6-10-16)19(14-20)17-11-7-4-8-12-17;2*1-2/h3-12,18-19H,1,13H2,2H3;2*1-2H3
InChIKeyLARLIRDMQJAWDK-UHFFFAOYSA-N
XLogP6.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
2,3-diphenylhex-5-enenitrile;ethane;yttrium
CID 160854538
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
4-cyano-3,4-diphenylbutanoate
CID 20501978
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
2,3-diphenyl-5-(2,4,4-trimethyl-5-oxocyclopenten-1-yl)hex-5-enenitrile;ethane
CID 160525598
5-(2,4-dimethyl-5-oxocyclopenten-1-yl)-2,3-diphenylhex-5-enenitrile;ethane
CID 160641209
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
2,3-diphenyl-5-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane
CID 161154571
2,3-diphenyl-5-(2,5,5-trimethyl-6-oxocyclohexen-1-yl)hex-5-enenitrile;ethane
CID 160540360

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-2,3-diphenylhex-5-enenitrile?
The IUPAC name of ethane;5-methoxy-2,3-diphenylhex-5-enenitrile (CID 159295658) is ethane;5-methoxy-2,3-diphenylhex-5-enenitrile.
What is the SMILES notation for ethane;5-methoxy-2,3-diphenylhex-5-enenitrile?
The canonical SMILES for ethane;5-methoxy-2,3-diphenylhex-5-enenitrile is C=C(CC(c1ccccc1)C(C#N)c1ccccc1)OC.CC.CC.
What is the InChIKey of ethane;5-methoxy-2,3-diphenylhex-5-enenitrile?
The InChIKey is LARLIRDMQJAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.2C2H6/c1-15(21-2)13-18(16-9-5-3-6-10-16)19(14-20)17-11-7-4-8-12-17;2*1-2/h3-12,18-19H,1,13H2,2H3;2*1-2H3.
What are the key properties of ethane;5-methoxy-2,3-diphenylhex-5-enenitrile?
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile has a molecular weight of 337.51 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-2,3-diphenylhex-5-enenitrile is sourced from PubChem (CID 159295658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).